1H-pyrazole-5-carbonitrile;dihydrochloride

C4H5Cl2N3 — CID 139536468

IUPAC1H-pyrazole-5-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccn[nH]1
InChIInChI=1S/C4H3N3.2ClH/c5-3-4-1-2-6-7-4;;/h1-2H,(H,6,7);2*1H
InChIKeyXKLXBDKJKZMWIB-UHFFFAOYSA-N
MW166.01 g/mol
LogP1.12
Rot. Bonds

About 1H-pyrazole-5-carbonitrile;dihydrochloride

1H-pyrazole-5-carbonitrile;dihydrochloride (PubChem CID 139536468) has the molecular formula C4H5Cl2N3 and a molecular weight of 166.01 g/mol. Its IUPAC name is 1H-pyrazole-5-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name1H-pyrazole-5-carbonitrile;dihydrochloride
PubChem CID139536468
Molecular FormulaC4H5Cl2N3
Molecular Weight166.01 g/mol
Exact Mass164.99
IUPAC Name1H-pyrazole-5-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccn[nH]1
InChIInChI=1S/C4H3N3.2ClH/c5-3-4-1-2-6-7-4;;/h1-2H,(H,6,7);2*1H
InChIKeyXKLXBDKJKZMWIB-UHFFFAOYSA-N
XLogP1.12
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.01
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole-5-carbonitrile;dihydrochloride?
The IUPAC name of 1H-pyrazole-5-carbonitrile;dihydrochloride (CID 139536468) is 1H-pyrazole-5-carbonitrile;dihydrochloride.
What is the SMILES notation for 1H-pyrazole-5-carbonitrile;dihydrochloride?
The canonical SMILES for 1H-pyrazole-5-carbonitrile;dihydrochloride is Cl.Cl.N#Cc1ccn[nH]1.
What is the InChIKey of 1H-pyrazole-5-carbonitrile;dihydrochloride?
The InChIKey is XKLXBDKJKZMWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3.2ClH/c5-3-4-1-2-6-7-4;;/h1-2H,(H,6,7);2*1H.
What are the key properties of 1H-pyrazole-5-carbonitrile;dihydrochloride?
1H-pyrazole-5-carbonitrile;dihydrochloride has a molecular weight of 166.01 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-5-carbonitrile;dihydrochloride is sourced from PubChem (CID 139536468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).